N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide

C24H18F3N3O2S — CID 4080808

IUPACN-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(=O)n(-c4cccc(C(F)(F)F)c4)c(=S)[nH]c3c2)cc1C
InChIInChI=1S/C24H18F3N3O2S/c1-13-6-8-17(10-14(13)2)28-21(31)15-7-9-19-20(11-15)29-23(33)30(22(19)32)18-5-3-4-16(12-18)24(25,26)27/h3-12H,1-2H3,(H,28,31)(H,29,33)
InChIKeyJVZWIXLYJXEUTR-UHFFFAOYSA-N
MW469.49 g/mol
LogP5.94
Rot. Bonds3

About N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide

N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide (PubChem CID 4080808) has the molecular formula C24H18F3N3O2S and a molecular weight of 469.49 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
PubChem CID4080808
Molecular FormulaC24H18F3N3O2S
Molecular Weight469.49 g/mol
Exact Mass469.11
IUPAC NameN-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(=O)n(-c4cccc(C(F)(F)F)c4)c(=S)[nH]c3c2)cc1C
InChIInChI=1S/C24H18F3N3O2S/c1-13-6-8-17(10-14(13)2)28-21(31)15-7-9-19-20(11-15)29-23(33)30(22(19)32)18-5-3-4-16(12-18)24(25,26)27/h3-12H,1-2H3,(H,28,31)(H,29,33)
InChIKeyJVZWIXLYJXEUTR-UHFFFAOYSA-N
XLogP5.94
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide (CID 4080808) is N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide is Cc1ccc(NC(=O)c2ccc3c(=O)n(-c4cccc(C(F)(F)F)c4)c(=S)[nH]c3c2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide?
The InChIKey is JVZWIXLYJXEUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2S/c1-13-6-8-17(10-14(13)2)28-21(31)15-7-9-19-20(11-15)29-23(33)30(22(19)32)18-5-3-4-16(12-18)24(25,26)27/h3-12H,1-2H3,(H,28,31)(H,29,33).
What are the key properties of N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide?
N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 5.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4080808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).